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Wrong stereochemistry in MarvinSketch
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Anna

Joined: 30 May 2016
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Link to postPosted: Fri Nov 25, 2016 1:37 pmPost subject: Wrong stereochemistry in MarvinSketch Reply with quote

MarvinSketch 16.5.23.0 incorrectly determines stereochemistry in a few similar compounds in my company database. It assumes that absolute configuration at a tetrahedral carbon atom is S while in reality it is R - confirmed by several chemists.
I cannot share the molecules with you, but I'll answer any other questions.

Eufrozina
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Link to postPosted: Mon Nov 28, 2016 4:01 pmPost subject: Reply with quote

Hello Anna,

I apologise for the late answer. Is there any chance that you can reproduce the error on similar, but not confidential molecules? Or could you send me directly the molecules by email. Without any test case it is really hard to see whether something went wrong.

Thanks,

Efi 

Anna

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Link to postPosted: Mon Dec 12, 2016 2:31 pmPost subject: Reply with quote

Attached you will find a problematic structure - this time Marvin claims it's configuration R instead of S




 Filename: incorrect_stereochemistry.sdf    Filesize: 1.77 KB    Downloaded: 75 Time(s)
 Description:  
Eufrozina
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Link to postPosted: Tue Dec 13, 2016 11:28 amPost subject: Reply with quote

Thank you for the example, we are investigate it.

Best regards,

Efi

Anna

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Link to postPosted: Tue Dec 27, 2016 12:01 pmPost subject: Reply with quote

Is there any solution yet?

nmihala
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Link to postPosted: Tue Dec 27, 2016 12:11 pmPost subject: Reply with quote

Dear Anna,

We apologize for any inconvenience this problem may cause you.

We're doing everything we can to solve it as quickly as possible and when it is taken care of, we will certainly let you know.

Best regards,

Nikolett Mihala

Viktoria
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Link to postPosted: Fri Jan 13, 2017 10:12 amPost subject: Reply with quote

Dear Anna,

First of all, thank you for the reported error, it highlighted a defect of the stereo representation.
Unfortunately the investigation took longer than we expected. We are still working on the amendment of the code. 

As soon as the fix is ready, could we ask you to test the fixed version on your molecule set? 


Best regards,
Viktoria 

Anna

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Link to postPosted: Fri Jan 13, 2017 10:34 amPost subject: Reply with quote

Of course - my company is postponing IJC update waiting for this fix to be released.

Eufrozina
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Link to postPosted: Wed Mar 08, 2017 10:43 amPost subject: Reply with quote

The issue has been solved, and version 17.2.27 contains the fix. 

Best regards,

Efi

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